tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine

C31H36Cl2N2O4 — CID 157060860

IUPACtert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCCCl)c2ccccc12.Nc1ccc(OCCCCl)c2ccccc12
InChIInChI=1S/C18H22ClNO3.C13H14ClNO/c1-18(2,3)23-17(21)20-15-9-10-16(22-12-6-11-19)14-8-5-4-7-13(14)15;14-8-3-9-16-13-7-6-12(15)10-4-1-2-5-11(10)13/h4-5,7-10H,6,11-12H2,1-3H3,(H,20,21);1-2,4-7H,3,8-9,15H2
InChIKeyABHWEPOIPHZRGH-UHFFFAOYSA-N
MW571.55 g/mol
LogP8.62
Rot. Bonds9

About tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine

tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine (PubChem CID 157060860) has the molecular formula C31H36Cl2N2O4 and a molecular weight of 571.55 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine
PubChem CID157060860
Molecular FormulaC31H36Cl2N2O4
Molecular Weight571.55 g/mol
Exact Mass570.21
IUPAC Nametert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCCCl)c2ccccc12.Nc1ccc(OCCCCl)c2ccccc12
InChIInChI=1S/C18H22ClNO3.C13H14ClNO/c1-18(2,3)23-17(21)20-15-9-10-16(22-12-6-11-19)14-8-5-4-7-13(14)15;14-8-3-9-16-13-7-6-12(15)10-4-1-2-5-11(10)13/h4-5,7-10H,6,11-12H2,1-3H3,(H,20,21);1-2,4-7H,3,8-9,15H2
InChIKeyABHWEPOIPHZRGH-UHFFFAOYSA-N
XLogP8.62
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate
CID 59553417
[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate
CID 162509514
tert-butyl N-[4-(6-chloropyrimidin-4-yl)oxynaphthalen-1-yl]carbamate
CID 86711521
ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
CID 169273604
4-[(2-methylpropan-2-yl)oxy]butyl N-(5-aminonaphthalen-1-yl)carbamate
CID 11078039
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
tert-butyl N-[4-[(8-oxo-7,9-dihydropurin-6-yl)oxy]naphthalen-1-yl]carbamate
CID 140610210
tert-butyl N-[4-(6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate
CID 144573046
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
CID 20768855
tert-butyl N-[1-[(4-ethoxynaphthalen-1-yl)carbamoyl]cyclopropyl]carbamate
CID 100780782
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea
CID 59380902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine?
The IUPAC name of tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine (CID 157060860) is tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine.
What is the SMILES notation for tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine?
The canonical SMILES for tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine is CC(C)(C)OC(=O)Nc1ccc(OCCCCl)c2ccccc12.Nc1ccc(OCCCCl)c2ccccc12.
What is the InChIKey of tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine?
The InChIKey is ABHWEPOIPHZRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3.C13H14ClNO/c1-18(2,3)23-17(21)20-15-9-10-16(22-12-6-11-19)14-8-5-4-7-13(14)15;14-8-3-9-16-13-7-6-12(15)10-4-1-2-5-11(10)13/h4-5,7-10H,6,11-12H2,1-3H3,(H,20,21);1-2,4-7H,3,8-9,15H2.
What are the key properties of tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine?
tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine has a molecular weight of 571.55 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine is sourced from PubChem (CID 157060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).