N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine

C14H24N2 — CID 103993772

IUPACN',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine
SMILESCc1cccc([C@H](C)NCCCN(C)C)c1
InChIInChI=1S/C14H24N2/c1-12-7-5-8-14(11-12)13(2)15-9-6-10-16(3)4/h5,7-8,11,13,15H,6,9-10H2,1-4H3/t13-/m0/s1
InChIKeyPGSILYPFORFQFE-ZDUSSCGKSA-N
MW220.36 g/mol
LogP2.60
Rot. Bonds6

About N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine

N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine (PubChem CID 103993772) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine
PubChem CID103993772
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC NameN',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine
SMILESCc1cccc([C@H](C)NCCCN(C)C)c1
InChIInChI=1S/C14H24N2/c1-12-7-5-8-14(11-12)13(2)15-9-6-10-16(3)4/h5,7-8,11,13,15H,6,9-10H2,1-4H3/t13-/m0/s1
InChIKeyPGSILYPFORFQFE-ZDUSSCGKSA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]ethane-1,2-diamine
CID 81361227
5-[1-(3-methylphenyl)ethylamino]pentan-1-ol
CID 107303118
5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentan-1-ol
CID 81360778
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677
3-methoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360450
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylpropan-1-amine
CID 81363177
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
3-ethoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360459
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine (CID 103993772) is N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine is Cc1cccc([C@H](C)NCCCN(C)C)c1.
What is the InChIKey of N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine?
The InChIKey is PGSILYPFORFQFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H24N2/c1-12-7-5-8-14(11-12)13(2)15-9-6-10-16(3)4/h5,7-8,11,13,15H,6,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine?
N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine has a molecular weight of 220.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 103993772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).