1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine

C16H30N4 — CID 135350026

IUPAC1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine
SMILESCC(N)CNC(C)c1cccc(C(C)NCC(C)N)c1
InChIInChI=1S/C16H30N4/c1-11(17)9-19-13(3)15-6-5-7-16(8-15)14(4)20-10-12(2)18/h5-8,11-14,19-20H,9-10,17-18H2,1-4H3
InChIKeyVQDHCFDVKMUGGP-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.68
Rot. Bonds8

About 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine

1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine (PubChem CID 135350026) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine
PubChem CID135350026
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine
SMILESCC(N)CNC(C)c1cccc(C(C)NCC(C)N)c1
InChIInChI=1S/C16H30N4/c1-11(17)9-19-13(3)15-6-5-7-16(8-15)14(4)20-10-12(2)18/h5-8,11-14,19-20H,9-10,17-18H2,1-4H3
InChIKeyVQDHCFDVKMUGGP-UHFFFAOYSA-N
XLogP1.68
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
N'-[(1S)-1-(3-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442499
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
3-[1-(2,2-difluoroethylamino)ethyl]phenol
CID 115405831
N-[(1S)-1-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 81364263
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
CID 91219857
N-[1-(3-chlorophenyl)ethyl]-2-phenylpropan-1-amine
CID 43080383
3-[1-(2,2-dimethoxyethylamino)ethyl]phenol
CID 60816650
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81366163

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine?
The IUPAC name of 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine (CID 135350026) is 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine is CC(N)CNC(C)c1cccc(C(C)NCC(C)N)c1.
What is the InChIKey of 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine?
The InChIKey is VQDHCFDVKMUGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-11(17)9-19-13(3)15-6-5-7-16(8-15)14(4)20-10-12(2)18/h5-8,11-14,19-20H,9-10,17-18H2,1-4H3.
What are the key properties of 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine?
1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine has a molecular weight of 278.44 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine is sourced from PubChem (CID 135350026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).