N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine

C21H27NO — CID 2245013

IUPACN-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccccc1CN(CCCC)Cc1ccccc1
InChIInChI=1S/C21H27NO/c1-3-5-15-22(17-19-11-7-6-8-12-19)18-20-13-9-10-14-21(20)23-16-4-2/h4,6-14H,2-3,5,15-18H2,1H3
InChIKeyCMFWFWMWZVCPAC-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.05
Rot. Bonds10

About N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine

N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine (PubChem CID 2245013) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
PubChem CID2245013
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC NameN-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccccc1CN(CCCC)Cc1ccccc1
InChIInChI=1S/C21H27NO/c1-3-5-15-22(17-19-11-7-6-8-12-19)18-20-13-9-10-14-21(20)23-16-4-2/h4,6-14H,2-3,5,15-18H2,1H3
InChIKeyCMFWFWMWZVCPAC-UHFFFAOYSA-N
XLogP5.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-prop-2-enoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 46998544
N-(cyclopropylmethyl)-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 23822564
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N,N-dibenzyldodecan-1-amine
CID 11508874
N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine
CID 2244814
N-benzyl-N-[(2,5-dimethoxyphenyl)methyl]butan-1-amine
CID 2244864
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876
N'-[(2-ethoxyphenyl)methyl]-N,N-dimethyl-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 46961765
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine (CID 2245013) is N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine is C=CCOc1ccccc1CN(CCCC)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
The InChIKey is CMFWFWMWZVCPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-5-15-22(17-19-11-7-6-8-12-19)18-20-13-9-10-14-21(20)23-16-4-2/h4,6-14H,2-3,5,15-18H2,1H3.
What are the key properties of N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine?
N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine has a molecular weight of 309.45 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 2245013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).