N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine

C15H27N3 — CID 58260406

IUPACN'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
SMILESNCCCCCc1ccc(CNCCCN)cc1
InChIInChI=1S/C15H27N3/c16-10-3-1-2-5-14-6-8-15(9-7-14)13-18-12-4-11-17/h6-9,18H,1-5,10-13,16-17H2
InChIKeyYVLMDHGSRQYNCM-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.80
Rot. Bonds10

About N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine

N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine (PubChem CID 58260406) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
PubChem CID58260406
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC NameN'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
SMILESNCCCCCc1ccc(CNCCCN)cc1
InChIInChI=1S/C15H27N3/c16-10-3-1-2-5-14-6-8-15(9-7-14)13-18-12-4-11-17/h6-9,18H,1-5,10-13,16-17H2
InChIKeyYVLMDHGSRQYNCM-UHFFFAOYSA-N
XLogP1.80
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
CID 158637480
N'-benzyldodecane-1,12-diamine
CID 10589617
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
N'-benzylheptane-1,7-diamine
CID 61150072
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
N'-(pyridin-4-ylmethyl)hexane-1,6-diamine
CID 83959522
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N'-[[4-(2-silylethyl)phenyl]methyl]ethane-1,2-diamine
CID 123752632
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine (CID 58260406) is N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine is NCCCCCc1ccc(CNCCCN)cc1.
What is the InChIKey of N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine?
The InChIKey is YVLMDHGSRQYNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c16-10-3-1-2-5-14-6-8-15(9-7-14)13-18-12-4-11-17/h6-9,18H,1-5,10-13,16-17H2.
What are the key properties of N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine?
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine has a molecular weight of 249.40 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 58260406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).