tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate

C18H30ClN3O2 — CID 169043210

IUPACtert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
SMILESCN(CCCl)c1ccc(CNCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H30ClN3O2/c1-18(2,3)24-17(23)21-12-5-11-20-14-15-6-8-16(9-7-15)22(4)13-10-19/h6-9,20H,5,10-14H2,1-4H3,(H,21,23)
InChIKeyDHULVNXHFPJUMT-UHFFFAOYSA-N
MW355.91 g/mol
LogP3.37
Rot. Bonds9

About tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate

tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate (PubChem CID 169043210) has the molecular formula C18H30ClN3O2 and a molecular weight of 355.91 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
PubChem CID169043210
Molecular FormulaC18H30ClN3O2
Molecular Weight355.91 g/mol
Exact Mass355.20
IUPAC Nametert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
SMILESCN(CCCl)c1ccc(CNCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H30ClN3O2/c1-18(2,3)24-17(23)21-12-5-11-20-14-15-6-8-16(9-7-15)22(4)13-10-19/h6-9,20H,5,10-14H2,1-4H3,(H,21,23)
InChIKeyDHULVNXHFPJUMT-UHFFFAOYSA-N
XLogP3.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
CID 170193895
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]furan-2-carboxylic acid
CID 107241247
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate
CID 169043183
tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 10972999
N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
CID 169043201
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate (CID 169043210) is tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate is CN(CCCl)c1ccc(CNCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate?
The InChIKey is DHULVNXHFPJUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O2/c1-18(2,3)24-17(23)21-12-5-11-20-14-15-6-8-16(9-7-15)22(4)13-10-19/h6-9,20H,5,10-14H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate?
tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate has a molecular weight of 355.91 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 169043210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).