N-(3,3-dimethylhept-6-ynyl)cyclopropanamine

C12H21N — CID 81022104

IUPACN-(3,3-dimethylhept-6-ynyl)cyclopropanamine
SMILESC#CCCC(C)(C)CCNC1CC1
InChIInChI=1S/C12H21N/c1-4-5-8-12(2,3)9-10-13-11-6-7-11/h1,11,13H,5-10H2,2-3H3
InChIKeyLYNUUTQBDAWOJB-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.57
Rot. Bonds6

About N-(3,3-dimethylhept-6-ynyl)cyclopropanamine

N-(3,3-dimethylhept-6-ynyl)cyclopropanamine (PubChem CID 81022104) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-(3,3-dimethylhept-6-ynyl)cyclopropanamine.

Molecular Properties

Compound NameN-(3,3-dimethylhept-6-ynyl)cyclopropanamine
PubChem CID81022104
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-(3,3-dimethylhept-6-ynyl)cyclopropanamine
SMILESC#CCCC(C)(C)CCNC1CC1
InChIInChI=1S/C12H21N/c1-4-5-8-12(2,3)9-10-13-11-6-7-11/h1,11,13H,5-10H2,2-3H3
InChIKeyLYNUUTQBDAWOJB-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynyl-4-propylcyclohexan-1-amine
CID 63656858
4-ethyl-N-hex-5-ynylcyclohexan-1-amine
CID 115694178
4-(hex-5-ynylamino)cyclohexan-1-ol
CID 106209793
N-but-3-ynyloxan-4-amine
CID 63655853
N,N'-dicyclohexyl-2,4,4-trimethylhexane-1,6-diamine
CID 70372023
4-chloro-N-(3-methoxy-3-methylbutyl)cyclohexan-1-amine
CID 103037173
1-methyl-N-pent-4-ynylpiperidin-4-amine
CID 115677396
4-(hept-6-ynylamino)cyclohexan-1-ol
CID 168832781
N-[5-(5-ethylthiophen-2-yl)-3,3-dimethylpentyl]cyclopropanamine
CID 65304656
N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine
CID 167076432
N-pent-4-ynyloxan-4-amine
CID 115656501
5-(cyclopropylamino)-2,2-dimethylpentanenitrile
CID 65256303

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylhept-6-ynyl)cyclopropanamine?
The IUPAC name of N-(3,3-dimethylhept-6-ynyl)cyclopropanamine (CID 81022104) is N-(3,3-dimethylhept-6-ynyl)cyclopropanamine.
What is the SMILES notation for N-(3,3-dimethylhept-6-ynyl)cyclopropanamine?
The canonical SMILES for N-(3,3-dimethylhept-6-ynyl)cyclopropanamine is C#CCCC(C)(C)CCNC1CC1.
What is the InChIKey of N-(3,3-dimethylhept-6-ynyl)cyclopropanamine?
The InChIKey is LYNUUTQBDAWOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-5-8-12(2,3)9-10-13-11-6-7-11/h1,11,13H,5-10H2,2-3H3.
What are the key properties of N-(3,3-dimethylhept-6-ynyl)cyclopropanamine?
N-(3,3-dimethylhept-6-ynyl)cyclopropanamine has a molecular weight of 179.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylhept-6-ynyl)cyclopropanamine is sourced from PubChem (CID 81022104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).