6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine

C16H20ClN — CID 114160530

IUPAC6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine
SMILESC#CC(CC)NC1c2cc(Cl)ccc2CC1(C)C
InChIInChI=1S/C16H20ClN/c1-5-13(6-2)18-15-14-9-12(17)8-7-11(14)10-16(15,3)4/h1,7-9,13,15,18H,6,10H2,2-4H3
InChIKeyNIAOYUHRTSHOTK-UHFFFAOYSA-N
MW261.80 g/mol
LogP3.96
Rot. Bonds3

About 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine

6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine (PubChem CID 114160530) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine.

Molecular Properties

Compound Name6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine
PubChem CID114160530
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine
SMILESC#CC(CC)NC1c2cc(Cl)ccc2CC1(C)C
InChIInChI=1S/C16H20ClN/c1-5-13(6-2)18-15-14-9-12(17)8-7-11(14)10-16(15,3)4/h1,7-9,13,15,18H,6,10H2,2-4H3
InChIKeyNIAOYUHRTSHOTK-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 53.96
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

CID 126280
CID 126280
CID 10314472
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CID 3703
CID 3703
CID 3020938
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CID 13543806
CID 13543806
CID 89287174
CID 89287174
CID 13543888
CID 13543888
CID 45260280
CID 45260280
CID 45260288
CID 45260288
CID 45264380
CID 45264380
CID 20055336
CID 20055336
CID 10520686
CID 10520686

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine?
The IUPAC name of 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine (CID 114160530) is 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine.
What is the SMILES notation for 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine?
The canonical SMILES for 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine is C#CC(CC)NC1c2cc(Cl)ccc2CC1(C)C.
What is the InChIKey of 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine?
The InChIKey is NIAOYUHRTSHOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-5-13(6-2)18-15-14-9-12(17)8-7-11(14)10-16(15,3)4/h1,7-9,13,15,18H,6,10H2,2-4H3.
What are the key properties of 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine?
6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine has a molecular weight of 261.80 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2-dimethyl-N-pent-1-yn-3-yl-1,3-dihydroinden-1-amine is sourced from PubChem (CID 114160530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).