N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine

C16H21NO — CID 115725246

IUPACN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(CC)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO/c1-4-6-12(3)17-15(5-2)13-7-8-16-14(11-13)9-10-18-16/h1,7-8,11-12,15,17H,5-6,9-10H2,2-3H3
InChIKeyODYZPTLAUCQSBN-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.07
Rot. Bonds5

About N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine

N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine (PubChem CID 115725246) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine
PubChem CID115725246
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(CC)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO/c1-4-6-12(3)17-15(5-2)13-7-8-16-14(11-13)9-10-18-16/h1,7-8,11-12,15,17H,5-6,9-10H2,2-3H3
InChIKeyODYZPTLAUCQSBN-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-6-methylheptan-2-amine
CID 43769265
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-pyrrolidin-1-ylpropan-2-yl)propan-1-amine
CID 61475275
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pentan-3-amine
CID 43756597
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-1-amine
CID 103786894
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylpropan-1-amine
CID 43756451
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylbutan-1-amine
CID 62693058
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2,3-dimethylbutan-1-amine
CID 64568486
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-1-(furan-2-yl)ethyl]propan-1-amine
CID 81399477
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine
CID 115716082
5-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89176252
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-4-methylpentan-1-amine
CID 43489857
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 43768025

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine?
The IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine (CID 115725246) is N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine is C#CCC(C)NC(CC)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine?
The InChIKey is ODYZPTLAUCQSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-6-12(3)17-15(5-2)13-7-8-16-14(11-13)9-10-18-16/h1,7-8,11-12,15,17H,5-6,9-10H2,2-3H3.
What are the key properties of N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine?
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine has a molecular weight of 243.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine is sourced from PubChem (CID 115725246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).