benzyl N-[4-(4-aminobutylamino)butyl]carbamate

C16H27N3O2 — CID 155065832

IUPACbenzyl N-[4-(4-aminobutylamino)butyl]carbamate
SMILESNCCCCNCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H27N3O2/c17-10-4-5-11-18-12-6-7-13-19-16(20)21-14-15-8-2-1-3-9-15/h1-3,8-9,18H,4-7,10-14,17H2,(H,19,20)
InChIKeyDTMPLVAHOUFEGZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.02
Rot. Bonds11

About benzyl N-[4-(4-aminobutylamino)butyl]carbamate

benzyl N-[4-(4-aminobutylamino)butyl]carbamate (PubChem CID 155065832) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is benzyl N-[4-(4-aminobutylamino)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-aminobutylamino)butyl]carbamate
PubChem CID155065832
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Namebenzyl N-[4-(4-aminobutylamino)butyl]carbamate
SMILESNCCCCNCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H27N3O2/c17-10-4-5-11-18-12-6-7-13-19-16(20)21-14-15-8-2-1-3-9-15/h1-3,8-9,18H,4-7,10-14,17H2,(H,19,20)
InChIKeyDTMPLVAHOUFEGZ-UHFFFAOYSA-N
XLogP2.02
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
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benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-aminobutylamino)butyl]carbamate?
The IUPAC name of benzyl N-[4-(4-aminobutylamino)butyl]carbamate (CID 155065832) is benzyl N-[4-(4-aminobutylamino)butyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-aminobutylamino)butyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-aminobutylamino)butyl]carbamate is NCCCCNCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-aminobutylamino)butyl]carbamate?
The InChIKey is DTMPLVAHOUFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c17-10-4-5-11-18-12-6-7-13-19-16(20)21-14-15-8-2-1-3-9-15/h1-3,8-9,18H,4-7,10-14,17H2,(H,19,20).
What are the key properties of benzyl N-[4-(4-aminobutylamino)butyl]carbamate?
benzyl N-[4-(4-aminobutylamino)butyl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-aminobutylamino)butyl]carbamate is sourced from PubChem (CID 155065832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).