N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine

C17H27N — CID 156754055

IUPACN-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine
SMILESCCCCNC1CC(C)(C)Cc2ccc(C)cc21
InChIInChI=1S/C17H27N/c1-5-6-9-18-16-12-17(3,4)11-14-8-7-13(2)10-15(14)16/h7-8,10,16,18H,5-6,9,11-12H2,1-4H3
InChIKeyHCECQZWIHVQITR-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.40
Rot. Bonds4

About N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine

N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine (PubChem CID 156754055) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine.

Molecular Properties

Compound NameN-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine
PubChem CID156754055
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC NameN-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine
SMILESCCCCNC1CC(C)(C)Cc2ccc(C)cc21
InChIInChI=1S/C17H27N/c1-5-6-9-18-16-12-17(3,4)11-14-8-7-13(2)10-15(14)16/h7-8,10,16,18H,5-6,9,11-12H2,1-4H3
InChIKeyHCECQZWIHVQITR-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine?
The IUPAC name of N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine (CID 156754055) is N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine.
What is the SMILES notation for N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine?
The canonical SMILES for N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine is CCCCNC1CC(C)(C)Cc2ccc(C)cc21.
What is the InChIKey of N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine?
The InChIKey is HCECQZWIHVQITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-5-6-9-18-16-12-17(3,4)11-14-8-7-13(2)10-15(14)16/h7-8,10,16,18H,5-6,9,11-12H2,1-4H3.
What are the key properties of N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine?
N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine has a molecular weight of 245.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine is sourced from PubChem (CID 156754055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).