N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine

C21H39N3 — CID 10592779

IUPACN-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(CNCCCC)cc(CNCCCC)c1
InChIInChI=1S/C21H39N3/c1-4-7-10-22-16-19-13-20(17-23-11-8-5-2)15-21(14-19)18-24-12-9-6-3/h13-15,22-24H,4-12,16-18H2,1-3H3
InChIKeyLMZDRPBHJDBOLF-UHFFFAOYSA-N
MW333.56 g/mol
LogP4.36
Rot. Bonds15

About N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine

N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine (PubChem CID 10592779) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
PubChem CID10592779
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC NameN-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(CNCCCC)cc(CNCCCC)c1
InChIInChI=1S/C21H39N3/c1-4-7-10-22-16-19-13-20(17-23-11-8-5-2)15-21(14-19)18-24-12-9-6-3/h13-15,22-24H,4-12,16-18H2,1-3H3
InChIKeyLMZDRPBHJDBOLF-UHFFFAOYSA-N
XLogP4.36
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.36
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-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
azane;N-benzylbutan-1-amine
CID 175388745
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83306725
N-benzylbutan-1-amine;ethane;ethene
CID 143478756
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine
CID 118579761
N-(thiophen-3-ylmethyl)butan-1-amine;hydrochloride
CID 17332318
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
4-(butylaminomethyl)thiophene-2-carbonitrile
CID 165444806
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine (CID 10592779) is N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine is CCCCNCc1cc(CNCCCC)cc(CNCCCC)c1.
What is the InChIKey of N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine?
The InChIKey is LMZDRPBHJDBOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3/c1-4-7-10-22-16-19-13-20(17-23-11-8-5-2)15-21(14-19)18-24-12-9-6-3/h13-15,22-24H,4-12,16-18H2,1-3H3.
What are the key properties of N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine?
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine has a molecular weight of 333.56 g/mol, XLogP of 4.36, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 10592779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).