N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate

C17H27BrN2O2 — CID 174709492

IUPACN-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate
SMILESBrc1cccc(CNC2CCNCC2)c1.CC(C)(C)OC=O
InChIInChI=1S/C12H17BrN2.C5H10O2/c13-11-3-1-2-10(8-11)9-15-12-4-6-14-7-5-12;1-5(2,3)7-4-6/h1-3,8,12,14-15H,4-7,9H2;4H,1-3H3
InChIKeyHZYXKTSTTJFYPJ-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.25
Rot. Bonds4

About N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate

N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate (PubChem CID 174709492) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate
PubChem CID174709492
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC NameN-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate
SMILESBrc1cccc(CNC2CCNCC2)c1.CC(C)(C)OC=O
InChIInChI=1S/C12H17BrN2.C5H10O2/c13-11-3-1-2-10(8-11)9-15-12-4-6-14-7-5-12;1-5(2,3)7-4-6/h1-3,8,12,14-15H,4-7,9H2;4H,1-3H3
InChIKeyHZYXKTSTTJFYPJ-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]azepan-4-amine
CID 103981810
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl N-[3-[(3-bromophenyl)methylamino]cyclobutyl]carbamate
CID 80560677
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
N-[(3-bromophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 29274544
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
N-[(3-bromophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 28674695
N-[(3-bromophenyl)methyl]oxepan-4-amine
CID 65081407
N-[(3-bromophenyl)methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103614655
N-[(3,4-dimethylphenyl)methyl]piperidin-4-amine
CID 83706075
N-[(3-bromophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43178720
trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
CID 51041024

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate?
The IUPAC name of N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate (CID 174709492) is N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate.
What is the SMILES notation for N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate?
The canonical SMILES for N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate is Brc1cccc(CNC2CCNCC2)c1.CC(C)(C)OC=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate?
The InChIKey is HZYXKTSTTJFYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2.C5H10O2/c13-11-3-1-2-10(8-11)9-15-12-4-6-14-7-5-12;1-5(2,3)7-4-6/h1-3,8,12,14-15H,4-7,9H2;4H,1-3H3.
What are the key properties of N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate?
N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate has a molecular weight of 371.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate is sourced from PubChem (CID 174709492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).