N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine

C20H29N — CID 154961780

IUPACN-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine
SMILESCCC(C)N(C)C1(C)C=CC2=C(C=CC(C)(C)C=C2)C=C1
InChIInChI=1S/C20H29N/c1-7-16(2)21(6)20(5)14-10-17-8-12-19(3,4)13-9-18(17)11-15-20/h8-16H,7H2,1-6H3
InChIKeyGPXXQUVKDNHPBO-UHFFFAOYSA-N
MW283.46 g/mol
LogP5.05
Rot. Bonds3

About N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine

N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine (PubChem CID 154961780) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine.

Molecular Properties

Compound NameN-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine
PubChem CID154961780
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC NameN-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine
SMILESCCC(C)N(C)C1(C)C=CC2=C(C=CC(C)(C)C=C2)C=C1
InChIInChI=1S/C20H29N/c1-7-16(2)21(6)20(5)14-10-17-8-12-19(3,4)13-9-18(17)11-15-20/h8-16H,7H2,1-6H3
InChIKeyGPXXQUVKDNHPBO-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine?
The IUPAC name of N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine (CID 154961780) is N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine.
What is the SMILES notation for N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine?
The canonical SMILES for N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine is CCC(C)N(C)C1(C)C=CC2=C(C=CC(C)(C)C=C2)C=C1.
What is the InChIKey of N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine?
The InChIKey is GPXXQUVKDNHPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N/c1-7-16(2)21(6)20(5)14-10-17-8-12-19(3,4)13-9-18(17)11-15-20/h8-16H,7H2,1-6H3.
What are the key properties of N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine?
N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine has a molecular weight of 283.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N,3,8,8-tetramethylheptalen-3-amine is sourced from PubChem (CID 154961780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).