N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C15H27N3 — CID 112737155

IUPACN'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)C[C@@H](N)c1ccccc1
InChIInChI=1S/C15H27N3/c1-4-18(12-8-11-17(2)3)13-15(16)14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13,16H2,1-3H3/t15-/m1/s1
InChIKeyKVJPCJHBRKDCIP-OAHLLOKOSA-N
MW249.40 g/mol
LogP1.96
Rot. Bonds8

About N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 112737155) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID112737155
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC NameN'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)C[C@@H](N)c1ccccc1
InChIInChI=1S/C15H27N3/c1-4-18(12-8-11-17(2)3)13-15(16)14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13,16H2,1-3H3/t15-/m1/s1
InChIKeyKVJPCJHBRKDCIP-OAHLLOKOSA-N
XLogP1.96
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-amino-2-phenylethyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102992514
N'-[2-amino-2-(4-methylphenyl)ethyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102992533
N'-benzyl-N'-ethyl-1-phenylethane-1,2-diamine
CID 43126115
2-[(2-amino-2-phenylethyl)-ethylamino]-N,N-dimethylacetamide
CID 63772577
N',N'-dimethyl-1-phenylpropane-1,3-diamine
CID 25248080
N'-[2-amino-2-(2,4-difluorophenyl)ethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 107522172
N',N'-bis(2-methylpropyl)-1-phenylbutane-1,4-diamine
CID 63321844
N'-ethyl-N'-methyl-1-phenylbutane-1,4-diamine
CID 63322236
1-(3-bromophenyl)-N'-[3-(dimethylamino)propyl]-N'-ethylpropane-1,3-diamine
CID 102997098
N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
CID 174264549
2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine
CID 63695372
N'-ethyl-1-phenyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61437521

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 112737155) is N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)C[C@@H](N)c1ccccc1.
What is the InChIKey of N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is KVJPCJHBRKDCIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H27N3/c1-4-18(12-8-11-17(2)3)13-15(16)14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13,16H2,1-3H3/t15-/m1/s1.
What are the key properties of N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 249.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 112737155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).