N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine

C18H32N4 — CID 11255168

IUPACN'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESNCCCNCc1ccc(CNCC2(N)CCCCC2)cc1
InChIInChI=1S/C18H32N4/c19-11-4-12-21-13-16-5-7-17(8-6-16)14-22-15-18(20)9-2-1-3-10-18/h5-8,21-22H,1-4,9-15,19-20H2
InChIKeyKEDITYWDDIXDLV-UHFFFAOYSA-N
MW304.48 g/mol
LogP1.88
Rot. Bonds9

About N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine

N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 11255168) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine
PubChem CID11255168
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC NameN'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESNCCCNCc1ccc(CNCC2(N)CCCCC2)cc1
InChIInChI=1S/C18H32N4/c19-11-4-12-21-13-16-5-7-17(8-6-16)14-22-15-18(20)9-2-1-3-10-18/h5-8,21-22H,1-4,9-15,19-20H2
InChIKeyKEDITYWDDIXDLV-UHFFFAOYSA-N
XLogP1.88
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[[[1-(aminomethyl)cyclohexyl]methylamino]methyl]phenyl]methyl]propane-1,3-diamine
CID 70658066
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
1-[[(4-fluoro-3-methylphenyl)methylamino]methyl]cyclopropan-1-amine
CID 115256614
1-[[(4-aminophenyl)methylamino]methyl]cyclohexan-1-ol
CID 126846834
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
1-[(2-fluoroethylamino)methyl]cyclopentan-1-amine
CID 130504614
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine (CID 11255168) is N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine is NCCCNCc1ccc(CNCC2(N)CCCCC2)cc1.
What is the InChIKey of N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is KEDITYWDDIXDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c19-11-4-12-21-13-16-5-7-17(8-6-16)14-22-15-18(20)9-2-1-3-10-18/h5-8,21-22H,1-4,9-15,19-20H2.
What are the key properties of N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine?
N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 304.48 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[(1-aminocyclohexyl)methylamino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 11255168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).