N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C15H27N3 — CID 102994146

IUPACN'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C15H27N3/c1-5-18(12-6-11-17(3)4)15-9-7-14(8-10-15)13(2)16/h7-10,13H,5-6,11-12,16H2,1-4H3/t13-/m0/s1
InChIKeyWKYAXEJCNIQUAM-ZDUSSCGKSA-N
MW249.40 g/mol
LogP2.48
Rot. Bonds7

About N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102994146) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102994146
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC NameN'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C15H27N3/c1-5-18(12-6-11-17(3)4)15-9-7-14(8-10-15)13(2)16/h7-10,13H,5-6,11-12,16H2,1-4H3/t13-/m0/s1
InChIKeyWKYAXEJCNIQUAM-ZDUSSCGKSA-N
XLogP2.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol
CID 104861799
4-(1-aminoethyl)-N-ethyl-N-propylaniline
CID 43268863
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994147
N'-[4-(1-aminoethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63694558
4-[(1R)-1-aminoethyl]-N-ethyl-N-(2-methylbutyl)aniline
CID 79477951
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 54984969
3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
CID 54988524
N'-ethyl-N'-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 28772434
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-[(1R)-1-aminoethyl]-N-ethyl-N-propan-2-ylaniline
CID 78936154
4-[(1R)-1-aminoethyl]-N,N-bis(2-methoxyethyl)aniline
CID 55189419

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102994146) is N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)c1ccc([C@H](C)N)cc1.
What is the InChIKey of N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is WKYAXEJCNIQUAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N3/c1-5-18(12-6-11-17(3)4)15-9-7-14(8-10-15)13(2)16/h7-10,13H,5-6,11-12,16H2,1-4H3/t13-/m0/s1.
What are the key properties of N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 249.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102994146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).