3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine

C17H24N2 — CID 115200672

IUPAC3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
SMILESCc1ccc2cc(CNCCC(C)(C)N)ccc2c1
InChIInChI=1S/C17H24N2/c1-13-4-6-16-11-14(5-7-15(16)10-13)12-19-9-8-17(2,3)18/h4-7,10-11,19H,8-9,12,18H2,1-3H3
InChIKeyTVVLQZHSFZDIFR-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.37
Rot. Bonds5

About 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine

3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine (PubChem CID 115200672) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
PubChem CID115200672
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
SMILESCc1ccc2cc(CNCCC(C)(C)N)ccc2c1
InChIInChI=1S/C17H24N2/c1-13-4-6-16-11-14(5-7-15(16)10-13)12-19-9-8-17(2,3)18/h4-7,10-11,19H,8-9,12,18H2,1-3H3
InChIKeyTVVLQZHSFZDIFR-UHFFFAOYSA-N
XLogP3.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200571
3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 115200643
2-[(6-methylnaphthalen-2-yl)methylamino]acetamide
CID 115259951
1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200606
3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
CID 115200583
2-[(6-methylnaphthalen-2-yl)methylamino]acetonitrile
CID 115131051
3-N-[(6-methylnaphthalen-2-yl)methyl]propane-1,2,3-triamine
CID 115119779
2-methyl-4-[(4-methylphenyl)methylamino]butan-2-ol
CID 79360596
N'-[2-(6-methylnaphthalen-2-yl)ethyl]ethane-1,2-diamine
CID 115195493
N-[(6-methylnaphthalen-2-yl)methyl]-1-piperidin-4-ylmethanamine
CID 115209974
2-hydroxy-2-methyl-N-[(6-methylnaphthalen-2-yl)methyl]propanamide
CID 115178810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine (CID 115200672) is 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine is Cc1ccc2cc(CNCCC(C)(C)N)ccc2c1.
What is the InChIKey of 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine?
The InChIKey is TVVLQZHSFZDIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-13-4-6-16-11-14(5-7-15(16)10-13)12-19-9-8-17(2,3)18/h4-7,10-11,19H,8-9,12,18H2,1-3H3.
What are the key properties of 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine?
3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine has a molecular weight of 256.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 115200672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).