benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate

C19H22N2O2 — CID 170493744

IUPACbenzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
SMILESNCc1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O2/c20-14-18-12-5-4-10-17(18)11-6-7-13-21-19(22)23-15-16-8-2-1-3-9-16/h1-6,8-12H,7,13-15,20H2,(H,21,22)
InChIKeyLDQGCAVZEDDWNW-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.47
Rot. Bonds7

About benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170493744) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
PubChem CID170493744
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namebenzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
SMILESNCc1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O2/c20-14-18-12-5-4-10-17(18)11-6-7-13-21-19(22)23-15-16-8-2-1-3-9-16/h1-6,8-12H,7,13-15,20H2,(H,21,22)
InChIKeyLDQGCAVZEDDWNW-UHFFFAOYSA-N
XLogP3.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170494025
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
CID 170494351
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
CID 170494348
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate (CID 170493744) is benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate is NCc1ccccc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is LDQGCAVZEDDWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c20-14-18-12-5-4-10-17(18)11-6-7-13-21-19(22)23-15-16-8-2-1-3-9-16/h1-6,8-12H,7,13-15,20H2,(H,21,22).
What are the key properties of benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170493744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).