N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine

C17H33N5 — CID 167063378

IUPACN'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
SMILESNCCCNCCCCNCCCNCc1cccc(N)c1
InChIInChI=1S/C17H33N5/c18-8-4-11-20-9-1-2-10-21-12-5-13-22-15-16-6-3-7-17(19)14-16/h3,6-7,14,20-22H,1-2,4-5,8-13,15,18-19H2
InChIKeyPRVLHQJILKZHGP-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.06
Rot. Bonds14

About N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine

N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine (PubChem CID 167063378) has the molecular formula C17H33N5 and a molecular weight of 307.49 g/mol. Its IUPAC name is N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
PubChem CID167063378
Molecular FormulaC17H33N5
Molecular Weight307.49 g/mol
Exact Mass307.27
IUPAC NameN'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
SMILESNCCCNCCCCNCCCNCc1cccc(N)c1
InChIInChI=1S/C17H33N5/c18-8-4-11-20-9-1-2-10-21-12-5-13-22-15-16-6-3-7-17(19)14-16/h3,6-7,14,20-22H,1-2,4-5,8-13,15,18-19H2
InChIKeyPRVLHQJILKZHGP-UHFFFAOYSA-N
XLogP1.06
TPSA88.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-cyclopropylphenyl)methyl]propane-1,3-diamine
CID 79979365
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[(3-cyclopropylphenyl)methyl]butane-1,4-diamine
CID 79979439
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-benzylheptane-1,7-diamine
CID 61150072
3-[[2-(2-fluorophenyl)ethylamino]methyl]aniline
CID 115211996
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
CID 115211983
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride
CID 11440858
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
CID 131737047
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
The IUPAC name of N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine (CID 167063378) is N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine.
What is the SMILES notation for N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
The canonical SMILES for N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine is NCCCNCCCCNCCCNCc1cccc(N)c1.
What is the InChIKey of N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
The InChIKey is PRVLHQJILKZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5/c18-8-4-11-20-9-1-2-10-21-12-5-13-22-15-16-6-3-7-17(19)14-16/h3,6-7,14,20-22H,1-2,4-5,8-13,15,18-19H2.
What are the key properties of N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine has a molecular weight of 307.49 g/mol, XLogP of 1.06, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine is sourced from PubChem (CID 167063378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).