N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine

C18H34N2 — CID 176632094

IUPACN-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine
SMILESC=CCCCCN(C)C[C@@]12C[C@@H](C)N(C(C)(C)C)[C@@H]1C2
InChIInChI=1S/C18H34N2/c1-7-8-9-10-11-19(6)14-18-12-15(2)20(16(18)13-18)17(3,4)5/h7,15-16H,1,8-14H2,2-6H3/t15-,16-,18+/m1/s1
InChIKeyIBVNUWMFASJNKF-NUJGCVRESA-N
MW278.48 g/mol
LogP3.93
Rot. Bonds7

About N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine

N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine (PubChem CID 176632094) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine.

Molecular Properties

Compound NameN-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine
PubChem CID176632094
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC NameN-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine
SMILESC=CCCCCN(C)C[C@@]12C[C@@H](C)N(C(C)(C)C)[C@@H]1C2
InChIInChI=1S/C18H34N2/c1-7-8-9-10-11-19(6)14-18-12-15(2)20(16(18)13-18)17(3,4)5/h7,15-16H,1,8-14H2,2-6H3/t15-,16-,18+/m1/s1
InChIKeyIBVNUWMFASJNKF-NUJGCVRESA-N
XLogP3.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
The IUPAC name of N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine (CID 176632094) is N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine.
What is the SMILES notation for N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
The canonical SMILES for N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine is C=CCCCCN(C)C[C@@]12C[C@@H](C)N(C(C)(C)C)[C@@H]1C2.
What is the InChIKey of N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
The InChIKey is IBVNUWMFASJNKF-NUJGCVRESA-N. The full InChI is InChI=1S/C18H34N2/c1-7-8-9-10-11-19(6)14-18-12-15(2)20(16(18)13-18)17(3,4)5/h7,15-16H,1,8-14H2,2-6H3/t15-,16-,18+/m1/s1.
What are the key properties of N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine?
N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine has a molecular weight of 278.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylhex-5-en-1-amine is sourced from PubChem (CID 176632094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).