benzyl N-(1-aminobutyl)carbamate

C12H18N2O2 — CID 3840640

IUPACbenzyl N-(1-aminobutyl)carbamate
SMILESCCCC(N)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-2-6-11(13)14-12(15)16-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3,(H,14,15)
InChIKeyZKBQKYLCTAANTL-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.00
Rot. Bonds5

About benzyl N-(1-aminobutyl)carbamate

benzyl N-(1-aminobutyl)carbamate (PubChem CID 3840640) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is benzyl N-(1-aminobutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-aminobutyl)carbamate
PubChem CID3840640
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namebenzyl N-(1-aminobutyl)carbamate
SMILESCCCC(N)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-2-6-11(13)14-12(15)16-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3,(H,14,15)
InChIKeyZKBQKYLCTAANTL-UHFFFAOYSA-N
XLogP2.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87244341
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 118194605
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate
CID 88906290

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-aminobutyl)carbamate?
The IUPAC name of benzyl N-(1-aminobutyl)carbamate (CID 3840640) is benzyl N-(1-aminobutyl)carbamate.
What is the SMILES notation for benzyl N-(1-aminobutyl)carbamate?
The canonical SMILES for benzyl N-(1-aminobutyl)carbamate is CCCC(N)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-aminobutyl)carbamate?
The InChIKey is ZKBQKYLCTAANTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-6-11(13)14-12(15)16-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3,(H,14,15).
What are the key properties of benzyl N-(1-aminobutyl)carbamate?
benzyl N-(1-aminobutyl)carbamate has a molecular weight of 222.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-aminobutyl)carbamate is sourced from PubChem (CID 3840640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).