N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine

C17H31N5 — CID 46191915

IUPACN-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine
SMILESc1ccc(CNCC2CNCCNCCCNCCN2)cc1
InChIInChI=1S/C17H31N5/c1-2-5-16(6-3-1)13-21-15-17-14-20-10-9-18-7-4-8-19-11-12-22-17/h1-3,5-6,17-22H,4,7-15H2
InChIKeyPGQDZRYMLRLGHX-UHFFFAOYSA-N
MW305.47 g/mol
LogP-0.09
Rot. Bonds4

About N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine

N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine (PubChem CID 46191915) has the molecular formula C17H31N5 and a molecular weight of 305.47 g/mol. Its IUPAC name is N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine
PubChem CID46191915
Molecular FormulaC17H31N5
Molecular Weight305.47 g/mol
Exact Mass305.26
IUPAC NameN-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine
SMILESc1ccc(CNCC2CNCCNCCCNCCN2)cc1
InChIInChI=1S/C17H31N5/c1-2-5-16(6-3-1)13-21-15-17-14-20-10-9-18-7-4-8-19-11-12-22-17/h1-3,5-6,17-22H,4,7-15H2
InChIKeyPGQDZRYMLRLGHX-UHFFFAOYSA-N
XLogP-0.09
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-N-(piperazin-2-ylmethyl)acetamide
CID 151558064
N-benzyl-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 10726362
(2S)-2-benzyl-1,4-diazocane
CID 101486734
2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
CID 59891255
2-(2-phenylethyl)piperazine;dihydrochloride
CID 67602755
N-benzyl-1-(6-methylpiperidin-2-yl)methanamine
CID 54855608
N-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 86319081
(3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde
CID 86650950
1-(1,4-diazonan-5-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;methane
CID 157061580
N-[(4-fluorophenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 86329810
N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 86329812
(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 15386758

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine?
The IUPAC name of N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine (CID 46191915) is N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine.
What is the SMILES notation for N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine?
The canonical SMILES for N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine is c1ccc(CNCC2CNCCNCCCNCCN2)cc1.
What is the InChIKey of N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine?
The InChIKey is PGQDZRYMLRLGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5/c1-2-5-16(6-3-1)13-21-15-17-14-20-10-9-18-7-4-8-19-11-12-22-17/h1-3,5-6,17-22H,4,7-15H2.
What are the key properties of N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine?
N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine has a molecular weight of 305.47 g/mol, XLogP of -0.09, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine is sourced from PubChem (CID 46191915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).