[4-(propylaminomethyl)phenyl]methyl carbamate

C12H18N2O2 — CID 175323121

IUPAC[4-(propylaminomethyl)phenyl]methyl carbamate
SMILESCCCNCc1ccc(COC(N)=O)cc1
InChIInChI=1S/C12H18N2O2/c1-2-7-14-8-10-3-5-11(6-4-10)9-16-12(13)15/h3-6,14H,2,7-9H2,1H3,(H2,13,15)
InChIKeyKZUQMSVERKHZGD-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.78
Rot. Bonds6

About [4-(propylaminomethyl)phenyl]methyl carbamate

[4-(propylaminomethyl)phenyl]methyl carbamate (PubChem CID 175323121) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [4-(propylaminomethyl)phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-(propylaminomethyl)phenyl]methyl carbamate
PubChem CID175323121
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[4-(propylaminomethyl)phenyl]methyl carbamate
SMILESCCCNCc1ccc(COC(N)=O)cc1
InChIInChI=1S/C12H18N2O2/c1-2-7-14-8-10-3-5-11(6-4-10)9-16-12(13)15/h3-6,14H,2,7-9H2,1H3,(H2,13,15)
InChIKeyKZUQMSVERKHZGD-UHFFFAOYSA-N
XLogP1.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.78
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

[4-(methoxymethyl)phenyl]methyl carbamate
CID 175563517
3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43276993
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
2-methyl-3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43311872
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
3-[4-(propylaminomethyl)phenyl]propanoic acid
CID 59131307
N-[[4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808490
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
N-[[4-[(4-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62450171

Frequently Asked Questions

What is the IUPAC name of [4-(propylaminomethyl)phenyl]methyl carbamate?
The IUPAC name of [4-(propylaminomethyl)phenyl]methyl carbamate (CID 175323121) is [4-(propylaminomethyl)phenyl]methyl carbamate.
What is the SMILES notation for [4-(propylaminomethyl)phenyl]methyl carbamate?
The canonical SMILES for [4-(propylaminomethyl)phenyl]methyl carbamate is CCCNCc1ccc(COC(N)=O)cc1.
What is the InChIKey of [4-(propylaminomethyl)phenyl]methyl carbamate?
The InChIKey is KZUQMSVERKHZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-7-14-8-10-3-5-11(6-4-10)9-16-12(13)15/h3-6,14H,2,7-9H2,1H3,(H2,13,15).
What are the key properties of [4-(propylaminomethyl)phenyl]methyl carbamate?
[4-(propylaminomethyl)phenyl]methyl carbamate has a molecular weight of 222.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propylaminomethyl)phenyl]methyl carbamate is sourced from PubChem (CID 175323121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).