(1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine

C19H27N — CID 97043066

IUPAC(1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27N/c1-2-18(20)16-3-5-17(6-4-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15,18H,2,7-12,20H2,1H3/t13?,14?,15?,18-,19?/m0/s1
InChIKeyWGXSTWUJRAFSQI-ZSWVUIPGSA-N
MW269.43 g/mol
LogP4.56
Rot. Bonds3

About (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine

(1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine (PubChem CID 97043066) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine
PubChem CID97043066
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name(1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27N/c1-2-18(20)16-3-5-17(6-4-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15,18H,2,7-12,20H2,1H3/t13?,14?,15?,18-,19?/m0/s1
InChIKeyWGXSTWUJRAFSQI-ZSWVUIPGSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine (CID 97043066) is (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine is CC[C@H](N)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine?
The InChIKey is WGXSTWUJRAFSQI-ZSWVUIPGSA-N. The full InChI is InChI=1S/C19H27N/c1-2-18(20)16-3-5-17(6-4-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15,18H,2,7-12,20H2,1H3/t13?,14?,15?,18-,19?/m0/s1.
What are the key properties of (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine?
(1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine has a molecular weight of 269.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1-adamantyl)phenyl]propan-1-amine is sourced from PubChem (CID 97043066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).